CID 135711216

4(3h)-quinazolinone, 7-bromo-6-chloro-

Structural Information

Molecular Formula
C8H4BrClN2O
SMILES
C1=C2C(=CC(=C1Cl)Br)N=CNC2=O
InChI
InChI=1S/C8H4BrClN2O/c9-5-2-7-4(1-6(5)10)8(13)12-3-11-7/h1-3H,(H,11,12,13)
InChIKey
RFCXXKWROOFQSI-UHFFFAOYSA-N
Compound name
7-bromo-6-chloro-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

257.91956 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.92684 138.5
[M+Na]+ 280.90878 154.1
[M-H]- 256.91228 142.7
[M+NH4]+ 275.95338 158.4
[M+K]+ 296.88272 140.3
[M+H-H2O]+ 240.91682 139.1
[M+HCOO]- 302.91776 152.9
[M+CH3COO]- 316.93341 153.8
[M+Na-2H]- 278.89423 148.7
[M]+ 257.91901 158.6
[M]- 257.92011 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe